MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02865084

Type: Neutral
Formula: C₁₆H₁₇NO₄

SMILES:

O(C)c1cc(ccc1O)CNC(=O)C(O)c1ccccc1

InChI:

InChI=1/C16H17NO4/c1-21-14-9-11(7-8-13(14)18)10-17-16(20)15(19)12-5-3-2-4-6-12/h2-9,15,18-19H,10H2,1H3,(H,17,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2162 kcal/mol

Physical Properties
Molecular Weight: 287.315 g/mol	logS: -2.7848	SlogP: 2.1125	Reactive groups: 0

Topological Properties
Globularity: 0.113275	Sterimol/B1: 2.47674	Sterimol/B2: 3.09909	Sterimol/B3: 5.1231
Sterimol/B4: 6.16383	Sterimol/L: 14.3425

Surface and Volume Properties
Accessible surface: 539.656	Positive charged surface: 343.863	Negative charged surface: 195.794	Volume: 275.375
Hydrophobic surface: 398.909	Hydrophilic surface: 140.747

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.